CID 5283575

C22 dihydroceramide

Structural Information

Molecular Formula
C40H81NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1
InChIKey
SXPRAKSDHOEHIG-ZESVVUHVSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

529
Patents

623.62164 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.62892 275.8
[M+Na]+ 646.61086 279.9
[M-H]- 622.61436 259.7
[M+NH4]+ 641.65546 272.4
[M+K]+ 662.58480 282.8
[M+H-H2O]+ 606.61890 272.6
[M+HCOO]- 668.61984 271.1
[M+CH3COO]- 682.63549 272.7
[M+Na-2H]- 644.59631 256.1
[M]+ 623.62109 271.2
[M]- 623.62219 271.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe